Molecule card · MolClass #38575
17387939
17387939: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17387939Mitochondrial Fusion · compound_name
- MolClass ID
- 38575
- InChIKey
- WAJJFWLCCUHQFQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c1CCCCCc1sc2N4C(=O)Nc3cc(c(cc3N4(O))Cl)Cl
- Standard InChI
- InChI=1S/C19H19Cl2N3O4S/c1-2-28-18(25)16-10-6-4-3-5-7-15(10)29-17(16)23-19(26)22-13-8-11(20)12(21)9-14(13)24(23)27/h8-9,27H,2-7H2,1H3,(H,22,26)
- Stored Murcko scaffold
- s1c(cc2c1CCCCC2)N3[CH]Nc4ccccc4N3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- 17509566#38370
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 456.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.564
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 17387939